hydrogen bonding, halogen bonding and lithium …hydrogen bonding, halogen bonding and lithium...
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Submitted to Phys. Chem. Chem. Phys
Cite this: DOI: 10.1039/c0xx00000x
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Supporting Material
Hydrogen Bonding, Halogen Bonding and Lithium Bonding: An Atoms 10
in Molecules and Natural Bond Orbital Perspective Towards Conservation of Total Bond Order, Inter- and Intra-molecular Abhishek Shahi,a and Elangannan Arunan*a
Received (in XXX, XXX) Xth XXXXXXXXX 20XX, Accepted Xth XXXXXXXXX 20XX DOI: 10.1039/b000000x 15
Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.This journal is © the Owner Societies 2014
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a).
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b).
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Figure S1. Structure of all complexes. a). hydrogen-bonding b). lithium-bonding and c). chlorine-bonding.
c).
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Figure S2. Criteria for interactions on the basis of |V|/G values, H values. These figures include data for ionic and covalent bond.
Figure S3. Correlation of differences in electron density of X-D on complex formation with binding energy (upper) and penetration (lower).
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Table S1. Net charge, N(X), on the atom X, in complex, monomer and their difference ∆N(X) [N(X) in complex- N(X) in monomer].
Complexes N(X) in Complexes N(X) in monomer ∆N(X)
Hydrogen Bonding
CH3---HBr 0.1461 0.0711 0.0749
CH3---HCl 0.3125 0.2961 0.0164
CH3---HF 0.7393 0.7539 -0.0146
CH3---HNC 0.5662 0.5668 -0.0006
CH3---HCN 0.2333 0.2378 -0.0045
CH3---HOH 0.6064 0.6331 -0.0267
CH3---HCCH 0.1834 0.1712 0.0123
H2O---HBr 0.2217 0.0711 0.1506
H2O---HCl 0.3860 0.2961 0.0898
H2O---HF 0.7729 0.7539 0.0190
H2O---HNC 0.6201 0.5668 0.0533
H2O---HCN 0.2859 0.2378 0.0481
H2O---HOH 0.6466 0.6331 0.0135
H2O---HCCH 0.2284 0.1712 0.0572
NH3---HBr 0.3128 0.0711 0.2416
NH3---HCl 0.4230 0.2961 0.1269
NH3---HF 0.7586 0.7539 0.0047
NH3---HNC 0.6197 0.5668 0.0529
NH3---HCN 0.3036 0.2378 0.0658
NH3---HOH 0.6479 0.6331 0.0148
NH3---HCCH 0.2457 0.1712 0.0745
C2H4---HBr 0.1505 0.0711 0.0794
C2H4---HCl 0.3250 0.2961 0.0289
C2H4---HF 0.7436 0.7539 -0.0103
C2H4---HNC 0.5750 0.5668 0.0082
C2H4---HCN 0.2439 0.2378 0.0061
C2H4---HOH 0.6141 0.6331 -0.0190
C2H4---HCCH 0.1928 0.1712 0.0216
C2H2--HBr 0.1458 0.0711 0.0747
C2H2--HCl 0.3257 0.2961 0.0295
C2H2--HF 0.7485 0.7539 -0.0054
C2H2--HNC 0.5784 0.5668 0.0117
C2H2--HCN 0.2443 0.2378 0.0065
C2H2--HOH 0.6168 0.6331 -0.0163
C2H2--HCCH 0.1932 0.1712 0.0220
Chlorine Bonding
CH3--ClF 0.3824 0.528 -0.145
CH3--ClCN 0.0271 0.012 0.015
CH3--ClNC 0.3251 0.345 -0.020
CH3--ClCCH -0.0569 -0.057 0.000
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CH3--ClOH 0.2456 0.220 0.026
NH3--ClF 0.3145 0.528 -0.213
NH3--ClCN 0.0389 0.012 0.027
NH3--ClNC 0.4415 0.345 0.096
NH3--ClCCH -0.0305 -0.057 0.026
NH3--ClOH 0.2088 0.220 -0.011
C2H2--ClF 0.3775 0.528 -0.150
C2H2--ClCN 0.0171 0.012 0.005
C2H2--ClNC 0.3338 0.345 -0.011
C2H2--ClCCH -0.0514 -0.057 0.005
C2H2--ClOH 0.2057 0.220 -0.014
C2H4--ClF 0.3195 0.528 -0.208
C2H4--ClCN 0.0155 0.012 0.003
C2H4--ClNC 0.3249 0.345 -0.020
C2H4--ClCCH -0.0597 -0.057 -0.003
C2H4--ClOH 0.1970 0.220 -0.023
H2--ClF 0.4204 0.528 -0.107
H2--ClCN 0.0145 0.012 0.002
H2--ClNC 0.3447 0.345 0.000
H2--ClCCH -0.0549 -0.057 0.002
H2--ClOH 0.2161 0.220 -0.004
Lithium Bonding
CH3---LiCN 0.9099 0.9406 -0.0306
CH3---LiNC 0.9190 0.9408 -0.0218
CH3---LiBr 0.9030 0.9301 -0.0271
CH3---LiCl 0.9151 0.9340 -0.0189
CH3---LiCCH 0.9081 0.9333 -0.0252
CH3---LiH 0.8934 0.9122 -0.0188
CH3---LiF 0.9129 0.9437 -0.0308
CH3---LiOH 0.9043 0.9319 -0.0276
H2O---LiCN 0.9155 0.9406 -0.0250
H2O---LiNC 0.9206 0.9408 -0.0202
H2O---LiBr 0.9070 0.9301 -0.0231
H2O---LiCl 0.9105 0.9340 -0.0235
H2O---LiCCH 0.9096 0.9333 -0.0236
H2O---LiH 0.8955 0.9122 -0.0167
H2O---LiF 0.9149 0.9437 -0.0287
H2O---LiOH 0.9080 0.9319 -0.0239
NH3---LiCN 0.9071 0.9406 -0.0334
NH3---LiNC 0.9130 0.9408 -0.0278
NH3---LiBr 0.8994 0.9301 -0.0307
NH3---LiCl 0.9028 0.9340 -0.0312
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NH3---LiCCH 0.9027 0.9333 -0.0305
NH3---LiH 0.8869 0.9122 -0.0253
NH3---LiF 0.9068 0.9437 -0.0369
NH3---LiOH 0.9008 0.9319 -0.0311
H2----LiCN 0.9240 0.9406 -0.0166
H2----LiNC 0.9284 0.9408 -0.0124
H2----LiBr 0.9115 0.9301 -0.0186
H2----LiCl 0.9161 0.9340 -0.0179
H2----LiCCH 0.9168 0.9333 -0.0164
H2----LiH 0.9021 0.9122 -0.0101
H2----LiF 0.9210 0.9437 -0.0227
H2----LiOH 0.9114 0.9319 -0.0205
C2H4---LiCN 0.9099 0.9406 -0.0306
C2H4---LiNC 0.9145 0.9408 -0.0263
C2H4---LiBr 0.8987 0.9301 -0.0314
C2H4---LiCl 0.9030 0.9340 -0.0310
C2H4---LiCCH 0.9041 0.9333 -0.0292
C2H4---LiH 0.8913 0.9122 -0.0209
C2H4---LiF 0.9089 0.9437 -0.0348
C2H4---LiOH 0.9006 0.9319 -0.0314
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Table S2. Virial-based total energy, K(X), on the atom X, in complex, monomer and their difference ∆K(X) [K(X) in complex- K(X) in monomer].
Complexes K(X) in Complex K(X) in monomers ∆K(X)
Hydrogen Bonding
CH3---HBr -0.5234 -0.5439 0.0204
CH3---HCl -0.4692 -0.4827 0.0135
CH3---HF -0.2535 -0.2533 -0.0002
CH3---HNC -0.3579 -0.3651 0.0071
CH3---HCN -0.5183 -0.5048 -0.0135
CH3---HOH -0.3446 -0.3286 -0.0160
CH3---HCCH -0.5428 -0.5485 0.0057
H2O---HBr -0.4981 -0.5439 0.0457
H2O---HCl -0.4413 -0.4827 0.0413
H2O---HF -0.2364 -0.2533 0.0169
H2O---HNC -0.3327 -0.3651 0.0324
H2O---HCN -0.4994 -0.5048 0.0054
H2O---HOH -0.3262 -0.3286 0.0024
H2O---HCCH -0.5272 -0.5485 0.0213
NH3---HBr -0.4459 -0.5439 0.0980
NH3---HCl -0.4122 -0.4827 0.0705
NH3---HF -0.2382 -0.2533 0.0151
NH3---HNC -0.3239 -0.3651 0.0412
NH3---HCN -0.4851 -0.5048 0.0197
NH3---HOH -0.3189 -0.3286 0.0098
NH3---HCCH -0.5149 -0.5485 0.0336
C2H4---HBr -0.5239 -0.5439 0.0200
C2H4---HCl -0.4641 -0.4827 0.0185
C2H4---HF -0.2493 -0.2533 0.0040
C2H4---HNC -0.3514 -0.3651 0.0136
C2H4---HCN -0.5132 -0.5048 -0.0084
C2H4---HOH -0.3397 -0.3286 -0.0111
C2H4---HCCH -0.5384 -0.5485 0.0101
C2H2--HBr -0.5273 -0.5439 0.0166
C2H2--HCl -0.4656 -0.4827 0.0171
C2H2--HF -0.2482 -0.2533 0.0052
C2H2--HNC -0.3515 -0.3651 0.0136
C2H2--HCN -0.5139 -0.5048 -0.0091
C2H2--HOH -0.3399 -0.3286 -0.0113
C2H2--HCCH -0.5390 -0.5485 0.0095
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Chlorine Bonding
CH3--ClF -459.566 -459.277 -0.289
CH3--ClCN -459.763 -459.623 -0.140
CH3--ClNC -459.653 -459.414 -0.239
CH3--ClCCH -459.867 -459.598 -0.268
CH3--ClOH -459.469 -459.394 -0.074
NH3--ClF -459.599 -459.277 -0.323
NH3--ClCN -459.859 -459.623 -0.236
NH3--ClNC -459.473 -459.414 -0.059
NH3--ClCCH -459.865 -459.598 -0.267
NH3--ClOH -459.690 -459.394 -0.296
C2H2--ClF -459.590 -459.277 -0.313
C2H2--ClCN -459.872 -459.623 -0.249
C2H2--ClNC -459.661 -459.414 -0.247
C2H2--ClCCH -459.877 -459.598 -0.279
C2H2--ClOH -459.703 -459.394 -0.308
C2H4--ClF -459.612 -459.277 -0.335
C2H4--ClCN -459.871 -459.623 -0.248
C2H4--ClNC -459.662 -459.414 -0.248
C2H4--ClCCH -459.763 -459.598 -0.165
C2H4--ClOH -459.703 -459.394 -0.309
H2--ClF -459.545 -459.277 -0.268
H2--ClCN -459.845 -459.623 -0.222
H2--ClNC -459.630 -459.414 -0.216
H2--ClCCH -459.847 -459.598 -0.248
H2--ClOH -459.670 -459.394 -0.275
Lithium Bonding
CH3---LiCN -7.3581 -7.3549 -0.0032
CH3---LiNC -7.3536 -7.3343 -0.0193
CH3---LiBr -7.3467 -7.3336 -0.0131
CH3---LiCl -7.3513 -7.3339 -0.0174
CH3---LiCCH -7.3678 -7.3639 -0.0039
CH3---LiH -7.3800 -7.3628 -0.0173
CH3---LiF -7.3629 -7.3432 -0.0197
CH3---LiOH -7.3633 -7.3547 -0.0086
H2O---LiCN -7.3685 -7.3549 -0.0136
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H2O---LiNC -7.3647 -7.3343 -0.0304
H2O---LiBr -7.3551 -7.3336 -0.0215
H2O---LiCl -7.3565 -7.3339 -0.0226
H2O---LiCCH -7.3779 -7.3639 -0.0140
H2O---LiH -7.3858 -7.3628 -0.0230
H2O---LiF -7.3736 -7.3432 -0.0304
H2O---LiOH -7.3734 -7.3547 -0.0187
NH3---LiCN -7.3784 -7.3549 -0.0236
NH3---LiNC -7.3741 -7.3343 -0.0398
NH3---LiBr -7.3624 -7.3336 -0.0288
NH3---LiCl -7.3664 -7.3339 -0.0325
NH3---LiCCH -7.3859 -7.3639 -0.0220
NH3---LiH -7.3942 -7.3628 -0.0314
NH3---LiF -7.3831 -7.3432 -0.0399
NH3---LiOH -7.3830 -7.3547 -0.0283
H2----LiCN -7.3496 -7.3549 0.0052
H2----LiNC -7.3455 -7.3343 -0.0112
H2----LiBr -7.3384 -7.3336 -0.0048
H2----LiCl -7.3382 -7.3339 -0.0043
H2----LiCCH -7.3609 -7.3639 0.0030
H2----LiH -7.3819 -7.3628 -0.0191
H2----LiF -7.3552 -7.3432 -0.0120
H2----LiOH -7.3578 -7.3547 -0.0031
C2H4---LiCN -7.3641 -7.3549 -0.0092
C2H4---LiNC -7.3605 -7.3343 -0.0262
C2H4---LiBr -7.3539 -7.3336 -0.0203
C2H4---LiCl -7.3542 -7.3339 -0.0204
C2H4---LiCCH -7.3733 -7.3639 -0.0094
C2H4---LiH -7.3814 -7.3628 -0.0186
C2H4---LiF -7.3698 -7.3432 -0.0266
C2H4---LiOH -7.3697 -7.3547 -0.0149
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Table S3. Magnitude of dipole moment, | Mu(X) |, on the atom X, in complex, monomer and their difference ∆Mu(X) [| Mu(X) | in complex- | Mu(X) | in monomer].
Complexes | Mu(X) | of complex | Mu(X) | of monomer ∆Mu(X)
Hydrogen Bonding
CH3---HBr 0.0631 0.0649 -0.0018
CH3---HCl 0.1203 0.1367 -0.0164
CH3---HF 0.1178 0.1176 0.0003
CH3---HNC 0.1411 0.1443 -0.0032
CH3---HCN 0.1203 0.1204 -0.0001
CH3---HOH 0.1610 0.1550 0.0060
CH3---HCCH 0.1271 0.1336 -0.0065
H2O---HBr 0.0332 0.0649 -0.0318
H2O---HCl 0.0836 0.1367 -0.0531
H2O---HF 0.0839 0.1176 -0.0336
H2O---HNC 0.1053 0.1443 -0.0390
H2O---HCN 0.0955 0.1204 -0.0249
H2O---HOH 0.1281 0.1550 -0.0269
H2O---HCCH 0.1061 0.1336 -0.0275
NH3---HBr 0.0262 0.0649 -0.0387
NH3---HCl 0.0732 0.1367 -0.0635
NH3---HF 0.0852 0.1176 -0.0323
NH3---HNC 0.1043 0.1443 -0.0400
NH3---HCN 0.1024 0.1204 -0.0180
NH3---HOH 0.1289 0.1550 -0.0261
NH3---HCCH 0.1116 0.1336 -0.0221
C2H4---HBr 0.0630 0.0649 -0.0019
C2H4---HCl 0.1172 0.1367 -0.0195
C2H4---HF 0.1127 0.1176 -0.0049
C2H4---HNC 0.1365 0.1443 -0.0078
C2H4---HCN 0.1172 0.1204 -0.0032
C2H4---HOH 0.1557 0.1550 0.0006
C2H4---HCCH 0.1246 0.1336 -0.0091
C2H2--HBr 0.0598 0.0649 -0.0052
C2H2--HCl 0.1144 0.1367 -0.0224
C2H2--HF 0.1094 0.1176 -0.0081
C2H2--HNC 0.1328 0.1443 -0.0115
C2H2--HCN 0.1141 0.1204 -0.0063
C2H2--HOH 0.1514 0.1550 -0.0036
C2H2--HCCH 0.1219 0.1336 -0.0117
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Chlorine Bonding
CH3--ClF 0.823 0.971 -0.149
CH3--ClCN 0.170 0.151 0.019
CH3--ClNC 0.640 0.665 -0.025
CH3--ClCCH 0.190 0.196 -0.007
CH3--ClOH 0.759 0.734 0.025
NH3--ClF 0.556 0.971 -0.415
NH3--ClCN 0.103 0.151 -0.049
NH3--ClNC 0.695 0.665 0.030
NH3--ClCCH 0.143 0.196 -0.053
NH3--ClOH 0.584 0.734 -0.151
C2H2--ClF 0.750 0.971 -0.221
C2H2--ClCN 0.137 0.151 -0.015
C2H2--ClNC 0.622 0.665 -0.044
C2H2--ClCCH 0.176 0.196 -0.021
C2H2--ClOH 0.667 0.734 -0.067
C2H4--ClF 0.698 0.971 -0.274
C2H4--ClCN 0.143 0.151 -0.008
C2H4--ClNC 0.621 0.665 -0.045
C2H4--ClCCH 0.182 0.196 -0.014
C2H4--ClOH 0.661 0.734 -0.073
H2--ClF 0.817 0.971 -0.154
H2--ClCN 0.143 0.151 -0.008
H2--ClNC 0.650 0.665 -0.015
H2--ClCCH 0.184 0.196 -0.012
H2--ClOH 0.702 0.734 -0.032
Lithium Bonding
CH3---LiCN 0.0104 0.0024 0.0079
CH3---LiNC 0.0177 0.0056 0.0121
CH3---LiBr 0.0074 0.0033 0.0041
CH3---LiCl 0.0107 0.0006 0.0101
CH3---LiCCH 0.0120 0.0003 0.0117
CH3---LiH 0.0025 0.0008 0.0018
CH3---LiF 0.0295 0.0182 0.0114
CH3---LiOH 0.0318 0.0218 0.0100
H2O---LiCN 0.0009 0.0024 -0.0015
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H2O---LiNC 0.0060 0.0056 0.0004
H2O---LiBr 0.0052 0.0033 0.0019
H2O---LiCl 0.0006 0.0006 0.0000
H2O---LiCCH 0.0007 0.0003 0.0003
H2O---LiH 0.0093 0.0008 0.0086
H2O---LiF 0.0173 0.0182 -0.0009
H2O---LiOH 0.0190 0.0218 -0.0028
NH3---LiCN 0.0033 0.0024 0.0008
NH3---LiNC 0.0099 0.0056 0.0043
NH3---LiBr 0.0014 0.0033 -0.0019
NH3---LiCl 0.0035 0.0006 0.0029
NH3---LiCCH 0.0044 0.0003 0.0041
NH3---LiH 0.0048 0.0008 0.0040
NH3---LiF 0.0214 0.0182 0.0033
NH3---LiOH 0.0228 0.0218 0.0010
H2----LiCN 0.0050 0.0024 0.0025
H2----LiNC 0.0126 0.0056 0.007
H2----LiBr 0.0025 0.0033 -0.0008
H2----LiCl 0.0068 0.0006 0.0062
H2----LiCCH 0.0071 0.0003 0.0067
H2----LiH 0.0020 0.0008 0.0012
H2----LiF 0.0248 0.0182 0.0067
H2----LiOH 0.0275 0.0218 0.0057
C2H4---LiCN 0.0095 0.0024 0.0071
C2H4---LiNC 0.0168 0.0056 0.0112
C2H4---LiBr 0.0059 0.0033 0.0026
C2H4---LiCl 0.0106 0.0006 0.0099
C2H4---LiCCH 0.0110 0.0003 0.0106
C2H4---LiH 0.0001 0.0008 -0.0006
C2H4---LiF 0.0282 0.0182 0.0101
C2H4---LiOH 0.0301 0.0218 0.0083
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Table S4. Volume of bonded atom (X) at 0.001 a.u. isosurface value, Vol (X), in complex, monomer and their difference ∆Vol(X) [Vol(x) in complex- Vol(x) in monomer]
Complexes Vol (X) of complex Vol (X) of monomer diff.Vol(X)
Hydrogen Bonding
CH3---HBr 36.5 47.0 -10.5
CH3---HCl 30.4 36.0 -5.6
CH3---HF 11.4 13.9 -2.5
CH3---HNC 20.1 22.1 -2.1
CH3---HCN 37.1 38.5 -1.3
CH3---HOH 19.6 19.4 0.2
CH3---HCCH 39.8 41.1 -1.3
H2O---HBr 31.6 47.0 -15.4
H2O---HCl 23.7 36.0 -12.3
H2O---HF 7.0 13.9 -6.9
H2O---HNC 13.4 22.1 -8.7
H2O---HCN 30.4 38.5 -8.1
H2O---HOH 13.6 19.4 -5.8
H2O---HCCH 34.4 41.1 -6.7
NH3---HBr 25.1 47.0 -21.9
NH3---HCl 20.5 36.0 -15.5
NH3---HF 7.2 13.9 -6.7
NH3---HNC 12.9 22.1 -9.2
NH3---HCN 29.4 38.5 -9.1
NH3---HOH 13.2 19.4 -6.2
NH3---HCCH 33.4 41.1 -7.7
C2H4---HBr 37.5 47.0 -9.5
C2H4---HCl 29.4 36.0 -6.6
C2H4---HF 9.8 13.9 -4.1
C2H4---HNC 18.2 22.1 -3.9
C2H4---HCN 36.0 38.5 -2.5
C2H4---HOH 17.6 19.4 -1.8
C2H4---HCCH 39.0 41.1 -2.1
C2H2--HBr 38.6 47.0 -8.3
C2H2--HCl 29.8 36.0 -6.2
C2H2--HF 9.7 13.9 -4.2
C2H2--HNC 17.9 22.1 -4.2
C2H2--HCN 35.5 38.5 -3.0
C2H2--HOH 17.3 19.4 -2.1
C2H2--HCCH 38.7 41.1 -2.4
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Chlorine Bonding
CH3--ClF 195.2 199.1 -3.9
CH3--ClCN 202.5 204.2 -1.7
CH3--ClNC 196.5 199.7 -3.2
CH3--ClCCH 211.0 209.6 1.4
CH3--ClOH 203.1 209.3 -6.2
NH3--ClF 190.8 199.1 -8.3
NH3--ClCN 201.5 204.2 -2.7
NH3--ClNC 187.2 199.7 -0.1
NH3--ClCCH 207.6 209.6 -2.0
NH3--ClOH 200.9 209.3 -8.4
C2H2--ClF 194.4 199.1 -4.7
C2H2--ClCN 202.9 204.2 -1.3
C2H2--ClNC 194.8 199.7 -4.9
C2H2--ClCCH 210.0 209.6 0.4
C2H2--ClOH 204.5 209.3 -4.8
C2H4--ClF 188.7 199.1 -0.1
C2H4--ClCN 202.8 204.2 -1.4
C2H4--ClNC 193.7 199.7 -6.0
C2H4--ClCCH 206.9 209.6 -2.7
C2H4--ClOH 202.3 209.3 -7.0
H2--ClF 201.2 199.1 2.1
H2--ClCN 205.1 204.2 0.9
H2--ClNC 199.0 199.7 -0.7
H2--ClCCH 211.3 209.6 1.7
H2--ClOH 209.2 209.3 -0.1
Lithium Bonding
CH3---LiCN 31.0 26.6 4.4
CH3---LiNC 30.0 26.7 3.3
CH3---LiBr 33.1 28.0 5.2
CH3---LiCl 30.6 27.4 3.2
CH3---LiCCH 31.8 26.9 4.8
CH3---LiH 36.0 30.4 5.6
CH3---LiF 30.2 25.4 4.8
CH3---LiOH 32.0 26.7 5.4
H2O---LiCN 28.5 26.6 1.8
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H2O---LiNC 27.3 26.7 0.6
H2O---LiBr 29.8 28.0 1.8
H2O---LiCl 29.0 27.4 1.6
H2O---LiCCH 29.0 26.9 2.1
H2O---LiH 32.5 30.4 2.1
H2O---LiF 27.4 25.4 2.0
H2O---LiOH 28.6 26.7 1.9
NH3---LiCN 29.5 26.6 2.9
NH3---LiNC 28.3 26.7 1.7
NH3---LiBr 30.7 28.0 2.8
NH3---LiCl 30.1 27.4 2.7
NH3---LiCCH 30.0 26.9 3.1
NH3---LiH 33.4 30.4 3.0
NH3---LiF 28.4 25.4 3.0
NH3---LiOH 29.6 26.7 3.0
H2----LiCN 29.2 26.6 2.6
H2----LiNC 28.3 26.7 1.7
H2----LiBr 31.2 28.0 3.2
H2----LiCl 30.4 27.4 3.0
H2----LiCCH 29.9 26.9 2.9
H2----LiH 33.5 30.4 3.1
H2----LiF 28.5 25.4 3.1
H2----LiOH 30.3 26.7 3.6
C2H4---LiCN 30.6 26.6 4.0
C2H4---LiNC 29.9 26.7 3.2
C2H4---LiBr 31.6 28.0 3.6
C2H4---LiCl 31.9 27.4 4.5
C2H4---LiCCH 30.9 26.9 4.0
C2H4---LiH 35.4 30.4 5.0
C2H4---LiF 30.2 25.4 4.8
C2H4---LiOH 31.8 26.7 5.1
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Table S5. Eigen values of Hessian matrix at intermolecular, λ1, λ2, and λ3 are presented.
Complexes λ1 λ2 λ3
Lithium Bonding
CH3---LiCN -0.017 -0.017 0.095
CH3---LiNC -0.017 -0.017 0.097
CH3---LiBr -0.019 -0.018 0.103
CH3---LiCl -0.017 -0.017 0.097
CH3---LiCCH -0.016 -0.016 0.090
CH3---LiH -0.016 -0.016 0.088
CH3---LiF -0.016 -0.016 0.089
CH3---LiOH -0.014 -0.014 0.081
H2O---LiCN -0.064 -0.060 0.372
H2O---LiNC -0.065 -0.060 0.374
H2O---LiBr -0.066 -0.062 0.386
H2O---LiCl -0.064 -0.060 0.373
H2O---LiCCH -0.063 -0.058 0.362
H2O---LiH -0.062 -0.058 0.361
H2O---LiF -0.060 -0.056 0.351
H2O---LiOH -0.057 -0.053 0.336
NH3---LiCN -0.053 -0.053 0.291
NH3---LiNC -0.053 -0.053 0.291
NH3---LiBr -0.056 -0.056 0.307
NH3---LiCl -0.053 -0.053 0.292
NH3---LiCCH -0.051 -0.051 0.277
NH3---LiH -0.052 -0.052 0.285
NH3---LiF -0.050 -0.050 0.277
NH3---LiOH -0.047 -0.047 0.263
H2----LiCN -0.017 -0.015 0.093
H2----LiNC -0.018 -0.016 0.097
H2----LiBr -0.020 -0.018 0.109
H2----LiCl -0.018 -0.016 0.099
H2----LiCCH -0.016 -0.015 0.091
H2----LiH -0.016 -0.014 0.088
H2----LiF -0.017 -0.015 0.092
H2----LiOH -0.015 -0.014 0.085
C2H4---LiCN -0.022 -0.016 0.115
C2H4---LiNC -0.022 -0.016 0.115
C2H4---LiBr -0.024 -0.017 0.125
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C2H4---LiCl -0.022 -0.016 0.116
C2H4---LiCCH -0.021 -0.015 0.111
C2H4---LiH -0.020 -0.015 0.106
C2H4---LiF -0.020 -0.015 0.107
C2H4---LiOH -0.019 -0.014 0.102
C2H2---LiCN -0.023 -0.017 0.134
C2H2---LiNC -0.023 -0.017 0.136
C2H2---LiBr -0.024 -0.019 0.140
C2H2---LiCl -0.023 -0.017 0.137
C2H2---LiCCH -0.022 -0.015 0.131
C2H2---LiH -0.021 -0.016 0.128
C2H2---LiF -0.020 -0.013 0.122
C2H2---LiOH -0.019 -0.013 0.118
Hydrogen Bonding
CH3---HBr -0.035 -0.035 0.115
CH3---HCl -0.024 -0.024 0.089
CH3---HF -0.023 -0.023 0.086
CH3---HNC -0.018 -0.018 0.072
CH3---HCN -0.010 -0.010 0.049
CH3---HOH -0.013 -0.013 0.058
CH3---HCCH -0.010 -0.009 0.047
H2O---HBr -0.057 -0.055 0.208
H2O---HCl -0.057 -0.055 0.208
H2O---HF -0.083 -0.080 0.267
H2O---HNC -0.060 -0.057 0.217
H2O---HCN -0.028 -0.026 0.133
H2O---HOH -0.039 -0.038 0.161
H2O---HCCH -0.020 -0.018 0.102
NH3---HBr -0.116 -0.116 0.277
NH3---HCl -0.093 -0.093 0.247
NH3---HF -0.103 -0.103 0.275
NH3---HNC -0.072 -0.072 0.215
NH3---HCN -0.030 -0.030 0.126
NH3---HOH -0.045 -0.044 0.159
NH3---HCCH -0.022 -0.022 0.102
C2H4---HBr -0.022 -0.015 0.082
C2H4---HCl -0.021 -0.015 0.078
C2H4---HF -0.029 -0.020 0.094
C2H4---HNC -0.020 -0.014 0.075
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C2H4---HCN -0.012 -0.008 0.051
C2H4---HOH -0.015 -0.010 0.063
C2H4---HCCH -0.010 -0.007 0.047
C2H2--HBr -0.019 -0.014 0.080
C2H2--HCl -0.019 -0.014 0.079
C2H2--HF -0.026 -0.020 0.096
C2H2--HNC -0.020 -0.015 0.082
C2H2--HCN -0.011 -0.009 0.056
C2H2--HOH -0.015 -0.011 0.067
C2H2--HCCH -0.010 -0.007 0.050
Chlorine Bonding
CH3---ClF -0.020 -0.020 0.104
CH3---ClCN -0.004 -0.004 0.035
CH3---ClNC -0.009 -0.009 0.061
CH3---ClCCH -0.004 -0.004 0.031
CH3---ClOH -0.007 -0.007 0.056
NH3--ClF -0.071 -0.071 0.284
NH3--ClCN -0.011 -0.011 0.077
NH3--ClNC -0.022 -0.022 0.144
NH3--ClCCH -0.008 -0.008 0.061
NH3--ClOH -0.024 -0.024 0.143
C2H2--ClF -0.017 -0.009 0.101
C2H2--ClCN -0.005 -0.003 0.042
C2H2--ClNC -0.009 -0.005 0.065
C2H2--ClCCH -0.005 -0.003 0.037
C2H2--ClOH -0.009 -0.005 0.064
C2H4--ClF -0.035 -0.013 0.139
C2H4--ClCN -0.006 -0.004 0.042
C2H4--ClNC -0.012 -0.006 0.069
C2H4--ClCCH -0.005 -0.003 0.039
C2H4--ClOH -0.013 -0.006 0.074
H2--ClF -0.008 -0.006 0.057
H2--ClCN -0.003 -0.003 0.026
H2--ClNC -0.005 -0.004 0.038
H2--ClCCH -0.003 -0.003 0.024
H2--ClOH -0.005 -0.004 0.037
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Table S6. Correlation coefficient (CC), slope and intercept for the all complexes, case I and case II type of complexes. This result from correlation plot of binding energy with electron density.
Complex Li-Bonding H-Bonding Cl-bonding CC Slope Intercept CC Slope intercept CC slope intercept
Overall 0.97 3271 -17.6 0.88 777 -0.4 0.96 776 -0.3 (CASE-I) Same Donor (X-D) , Different acceptor
A•••X-F 0.97 3150 -18.2 0.99 1037 -5.7 0.99 849 -5.2 A•••X-Cl 0.97 3337 -18.2 0.97 748 -2.5 XXX A•••X-Br 0.97 3416 -22.5 0.95 566 -1.7 XXX A•••X-CN 0.97 3424 -17.7 0.99 1425 -7.6 1 1577 -5.2 A•••X-NC 0.97 3445 -19 0.99 1189 -4.6 0.98 1337 -7
A•••X-CCH 0.97 3225 -16 0.78 903 -2.8 0.98 1259 -3.7 A•••X-OH 0.97 3150 -18.2 0.99 987 -4.4 0.98 748 -1.8 A•••X-H 0.97 3057 -14.5 XXX XXX
(CASE-II) Same acceptor (A) , Different Donor CH3 •••X-D 0.86 2928 -10.3 0.53 257 3.9 0.98 458 1.4 NH3•••X-D 0.88 5080 -63.2 0.76 601 9.9 0.97 706 4.5 H2O•••X-D 0.95 5093 -83 0.78 692 2.4 XXX C2H4•••X-D 0.89 3767 -19.9 0.82 865 -1.5 0.98 660 2.4 C2H2•••X-D XXX 0.75 671 2.3 0.96 698 2.1
H2•••X-D 0.68 1002 -0.3 XXX 0.97 335 0.2 5
Table S7. Correlation coefficient (C.C.) for the correlation between mutual penetration and binding energy.
Complex Li-Bonding H-Bonding Cl-bonding Overall CC=0.96# CC=0.80 CC=0.87
MP=0.001*BE+0.4 MP=0.01*BE+0.7 MP=0.02*BE+0.6 CC CC CC
(CASE-I) Same Donor (X-D) , Different acceptor A•••X-F 0.96 0.96 0.90 A•••X-Cl 0.95 0.97 xxx A•••X-Br 0.96 0.96 xxx A•••X-CN 0.96 0.98 0.94 A•••X-NC 0.96 0.99 0.92
A•••X-CCH 0.96 0.77 0.95 A•••X-OH 0.96 0.97 0.95 A•••X-H 0.96 xxx xxx
(CASE-II) Same acceptor (X) , Different Donor CH3 •••X-D 0.79 0.48 0.95 NH3•••-X-D 0.72 0.68 0.91 H2O•••X-D 0.74 0.59 Xxx C2H4•••X-D 0.83 0.64 0.95 C2H2•••X-D xxx 0.55 0.93
H2•••X-D 0.66 xxx 0.95 #There are two type of correlation for Li-bonding. For Li-bonding in figure 7 (main text), Lower part shows linear dependence and upper part plateau. The correlation coefficient of the lower part is presented. 10
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Table S8. : Correlation coefficient for the correlation between electron density ( in a.u.) and mutual penetration (in Å).
Complex Li-Bond H-Bond Cl-bond Overall CC=0.97# CC=0.94$ CC=0.92
MP=55.6*ρ-0.1 MP=13.9*ρ+0.7 MP=30.9*ρ+0.4 CC# CC CC**
(CASE-I) Same Donor (X-D) , Different acceptor A•••X-F 0.94 0.96 0.99 A•••X-Cl 0.94 0.98 xxx A•••X-Br 0.93 0.98 xxx A•••X-CN 0.94 0.97 0.99 A•••X-NC 0.94 0.86 1.00
A•••X-CCH 0.94 0.96 0.99 A•••X-OH 0.94 0.85 0.99 A•••X-H 0.94 xxx xxx
(CASE-II) Same acceptor (X) , Different Donor
CH3 •••X-D 0.96 0.99 0.96 NH3•••-X-D 0.81 0.99 0.95 H2O•••X-D 0.73 0.94 xxx C2H4•••X-D 0.93 0.96 0.97 C2H2•••X-D xxx 0.95 0.98
H2•••X-D 0.97 xxx 0.98
$ Without the values of C2H2•••H-D complexes. ** Without the values of NH3•••Cl-D complexes for case 1 only. # Figure 7 of main text for Li-bonding, lower part depends linearly and upper part plateau. The correlation coefficient and equation are presented only for the lower part.
5
Table S9. Comparison of slope from other studies and present work.
Comparison of slopes from different studies Level of theory Li-bonding H-bonding Cl-bonding References$
MP2(full)/aug-cc-PVTZ 3271(-17.6)* 777(-0.4) 776(-0.3) This work MP2(full)/aug-cc-PVTZ 2951(-9.1) 1001(-3.8) 855(-3.8) [16] B3LYP/6-311++G(d,p) ---- 911(-2.9) 1623(-21.9) [19]
MP2/6-311G++(d,p) 2435(11.9)/5316(-47.8) 717(-4.5)/708(-1.1) ---- [20]
*In parentheses, intercept are presented. $references are from main text.
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Table S10. Radii of bonded (rA and rD), non-bonded (rA0 and rX
0) atoms, differences between them (Del rA , Del rX) and summation of both differences i.e. mutual penetration (Del rA + Del rX).
Complexes rA0 rA Del rA rX
0 rX Del rX Del rA + Del rX
Hydrogen Bond
CH3•••HBr 1.98 1.26 0.72 1.27 0.74 0.53 1.25
CH3•••HCl 1.98 1.34 0.64 1.22 0.78 0.44 1.08
CH3•••HF 1.98 1.38 0.61 1.11 0.74 0.37 0.98
CH3•••HNC 1.98 1.43 0.55 1.13 0.80 0.33 0.89
CH3•••HCN 1.98 1.53 0.46 1.21 0.92 0.30 0.75
CH3•••HOH 1.98 1.48 0.50 1.17 0.86 0.32 0.82
CH3•••HCCH 1.98 1.53 0.46 1.25 0.94 0.32 0.77
H2O•••HBr 1.88 1.20 0.68 1.27 0.63 0.64 1.32
H2O•••HCl 1.88 1.20 0.68 1.22 0.62 0.61 1.29
H2O•••HF 1.88 1.16 0.72 1.11 0.53 0.58 1.30
H2O•••HNC 1.88 1.20 0.68 1.13 0.59 0.54 1.22
H2O•••HCN 1.88 1.28 0.60 1.21 0.74 0.47 1.07
H2O•••HOH 1.88 1.26 0.62 1.17 0.67 0.50 1.13
H2O•••HCCH 1.88 1.33 0.55 1.25 0.80 0.45 1.00
NH3•••HBr 2.00 1.14 0.86 1.27 0.52 0.75 1.61
NH3•••HCl 2.00 1.18 0.82 1.22 0.54 0.68 1.50
NH3•••HF 2.00 1.17 0.83 1.11 0.50 0.61 1.44
NH3•••HNC 2.00 1.23 0.77 1.13 0.57 0.57 1.34
NH3•••HCN 2.00 1.36 0.64 1.21 0.73 0.49 1.12
NH3•••HOH 2.00 1.30 0.70 1.17 0.65 0.52 1.23
NH3•••HCCH 2.00 1.41 0.59 1.25 0.78 0.47 1.07
C2H4•••HBr 2.14 1.41 0.74 1.27 0.82 0.45 1.18
C2H4•••HCl 2.14 1.43 0.71 1.22 0.80 0.42 1.13
C2H4•••HF 2.14 1.39 0.76 1.11 0.71 0.40 1.16
C2H4•••HNC 2.14 1.46 0.69 1.13 0.81 0.32 1.01
C2H4•••HCN 2.14 1.56 0.58 1.21 0.92 0.29 0.87
C2H4•••HOH 2.14 1.50 0.64 1.17 0.84 0.34 0.98
C2H4•••HCCH 2.14 1.58 0.56 1.25 0.95 0.30 0.86
Lithium Bond
CH3•••LiCN 1.98 1.50 0.48 1.00 0.86 0.14 0.63
CH3•••LiNC 1.98 1.49 0.49 1.00 0.86 0.14 0.63
CH3•••LiBr 1.98 1.48 0.51 0.98 0.85 0.14 0.65
CH3•••LiCl 1.98 1.51 0.48 0.99 0.85 0.14 0.62
CH3•••LiCCH 1.98 1.51 0.47 1.00 0.87 0.13 0.61
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CH3•••LiH 1.98 1.52 0.47 0.98 0.87 0.12 0.58
CH3•••LiF 1.98 1.50 0.48 1.01 0.87 0.14 0.62
CH3•••LiOH 1.98 1.53 0.45 1.01 0.88 0.12 0.58
H2O•••LiCN 1.88 1.17 0.71 1.00 0.72 0.28 0.98
H2O•••LiNC 1.88 1.17 0.71 1.00 0.72 0.28 0.99
H2O•••LiBr 1.88 1.17 0.71 0.98 0.72 0.27 0.98
H2O•••LiCl 1.88 1.17 0.71 0.99 0.72 0.27 0.98
H2O•••LiCCH 1.88 1.18 0.70 1.00 0.73 0.28 0.98
H2O•••LiH 1.88 1.18 0.70 0.98 0.73 0.26 0.96
H2O•••LiF 1.88 1.18 0.70 1.01 0.73 0.28 0.98
H2O•••LiOH 1.88 1.19 0.69 1.01 0.73 0.27 0.96
NH3•••LiCN 2.00 1.28 0.72 1.00 0.74 0.26 0.98
NH3•••LiNC 2.00 1.28 0.72 1.00 0.74 0.26 0.98
NH3•••LiBr 2.00 1.27 0.73 0.98 0.73 0.25 0.98
NH3•••LiCl 2.00 1.28 0.72 0.99 0.74 0.25 0.97
NH3•••LiCCH 2.00 1.29 0.71 1.00 0.74 0.26 0.97
NH3•••LiH 2.00 1.28 0.72 0.98 0.74 0.24 0.96
NH3•••LiF 2.00 1.29 0.71 1.01 0.75 0.26 0.98
NH3•••LiOH 2.00 1.30 0.70 1.01 0.75 0.25 0.95
H2•••LiCN 1.56 1.18 0.38 1.00 0.87 0.13 0.51
H2•••LiNC 1.56 1.17 0.39 1.00 0.86 0.14 0.53
H2•••LiBr 1.56 1.14 0.42 0.98 0.85 0.14 0.56
H2•••LiCl 1.56 1.17 0.40 0.99 0.86 0.13 0.53
H2•••LiCCH 1.56 1.19 0.38 1.00 0.87 0.13 0.51
H2•••LiH 1.56 1.19 0.37 0.98 0.87 0.11 0.48
H2•••LiF 1.56 1.17 0.39 1.01 0.87 0.14 0.52
H2•••LiOH 1.56 1.19 0.37 1.01 0.88 0.12 0.49
C2H4•••LiCN 2.14 1.49 0.65 1.00 0.83 0.17 0.82
C2H4•••LiNC 2.14 1.49 0.66 1.00 0.83 0.17 0.83
C2H4•••LiBr 2.14 1.46 0.68 0.98 0.82 0.16 0.84
C2H4•••LiCl 2.14 1.48 0.66 0.99 0.83 0.16 0.82
C2H4•••LiCCH 2.14 1.50 0.65 1.00 0.84 0.16 0.81
C2H4•••LiH 2.14 1.51 0.63 0.98 0.84 0.14 0.78
C2H4•••LiF 2.14 1.50 0.65 1.01 0.85 0.16 0.81
C2H4•••LiOH 2.14 1.51 0.63 1.01 0.85 0.15 0.78
Chlorine Bond
CH3•••ClF 1.98 1.28 0.70 1.79 1.33 0.46 1.16
CH3•••ClCN 1.98 1.62 0.36 1.87 1.61 0.25 0.61
CH3•••ClNC 1.98 1.46 0.53 1.82 1.48 0.34 0.87
CREATED USING THE RSC ARTICLE TEMPLATE (VER. 3.0) - SEE WWW.RSC.ORG/ELECTRONICFILES FOR DETAILS
ARTICLE TYPE www.rsc.org/xxxxxx | XXXXXXXX
This journal is © The Royal Society of Chemistry [year] Journal Name, [year], [vol], 00–00 | 25
CH3•••ClCCH 1.98 1.64 0.34 1.88 1.66 0.22 0.56
CH3•••ClOH 1.98 1.49 0.50 1.85 1.49 0.36 0.86
NH3•••ClF 2.00 1.12 0.88 1.79 1.09 0.70 1.58
NH3•••ClCN 2.00 1.47 0.53 1.87 1.46 0.41 0.94
NH3•••ClNC 2.00 1.34 0.66 1.82 1.27 0.54 1.21
NH3•••ClCCH 2.00 1.52 0.48 1.88 1.51 0.36 0.84
NH3•••ClOH 2.00 1.31 0.69 1.85 1.29 0.56 1.25
C2H2•••ClF 2.04 1.36 0.68 1.79 1.34 0.45 1.13
C2H2•••ClCN 2.04 1.62 0.42 1.87 1.59 0.28 0.70
C2H2•••ClNC 2.04 1.50 0.54 1.82 1.46 0.35 0.89
C2H2•••ClCCH 2.04 1.65 0.39 1.88 1.62 0.26 0.65
C2H2•••ClOH 2.04 1.49 0.54 1.85 1.47 0.38 0.93
C2H4•••ClF 2.14 1.21 0.93 1.79 1.25 0.54 1.47
C2H4•••ClCN 2.14 1.61 0.53 1.87 1.58 0.29 0.82
C2H4•••ClNC 2.14 1.46 0.68 1.82 1.44 0.37 1.05
C2H4•••ClCCH 2.14 1.66 0.49 1.88 1.59 0.29 0.78
C2H4•••ClOH 2.14 1.43 0.71 1.85 1.43 0.42 1.13
H2•••ClF 1.57 1.18 0.39 1.79 1.48 0.31 0.70
H2•••ClCN 1.57 1.38 0.19 1.87 1.70 0.16 0.35
H2•••ClNC 1.57 1.28 0.28 1.82 1.59 0.22 0.51
H2•••ClCCH 1.57 1.39 0.18 1.88 1.73 0.15 0.33
H2•••ClOH 1.57 1.28 0.28 1.85 1.60 0.25 0.53
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